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(2E,4E)-6-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c2da7a96-6baf-4c20-b83c-00d4e6096668
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E)-6-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N6O9/c1-22-18-29-36(50)51-21-27(39-32(46)26(19-25-12-7-5-8-13-25)38-30(44)15-9-6-10-17-43)34(48)41-16-11-14-28(41)35(49)40(4)24(3)31(45)37-23(2)33(47)42(29)20-22/h5-10,12-13,15,22-24,26-29,43H,11,14,16-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/b10-6+,15-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1
InChI Key ULTZGOUFEVWKKB-XGGQSHOLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N6O9
Molecular Weight 708.80 g/mol
Exact Mass 708.34827713 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.56
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E)-6-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5090 50.90%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4023 40.23%
OATP2B1 inhibitior - 0.5720 57.20%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8658 86.58%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.7798 77.98%
P-glycoprotein substrate + 0.8695 86.95%
CYP3A4 substrate + 0.7179 71.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8809 88.09%
CYP3A4 inhibition - 0.7825 78.25%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.9470 94.70%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.9365 93.65%
CYP2C8 inhibition + 0.6389 63.89%
CYP inhibitory promiscuity - 0.9907 99.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5174 51.74%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6597 65.97%
Acute Oral Toxicity (c) III 0.6199 61.99%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7597 75.97%
Thyroid receptor binding + 0.5672 56.72%
Glucocorticoid receptor binding + 0.6990 69.90%
Aromatase binding + 0.5702 57.02%
PPAR gamma + 0.7611 76.11%
Honey bee toxicity - 0.7834 78.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8998 89.98%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.08% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.15% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.99% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.67% 98.33%
CHEMBL4072 P07858 Cathepsin B 93.11% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.23% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.40% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.14% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.63% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.20% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.38% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.54% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.71% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL5028 O14672 ADAM10 83.94% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.74% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.33% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.17% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.36% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 101888488
LOTUS LTS0163524
wikiData Q105275357